| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <stack> |
| 46 |
|
#include "primitives/DirectionalAtom.hpp" |
| 47 |
|
#include "primitives/RigidBody.hpp" |
| 48 |
|
#include "primitives/Molecule.hpp" |
| 49 |
< |
#include "io/basic_ifstrstream.hpp" |
| 49 |
> |
#include "io/ifstrstream.hpp" |
| 50 |
|
|
| 51 |
|
namespace OpenMD { |
| 52 |
|
|
| 150 |
|
OpenMDBitSet bs; |
| 151 |
|
std::stack<OpenMDBitSet> stack; |
| 152 |
|
|
| 153 |
< |
for (int pc = pcStart; pc < code.size(); ++pc) { |
| 153 |
> |
for (unsigned int pc = pcStart; pc < code.size(); ++pc) { |
| 154 |
|
Token instruction = code[pc]; |
| 155 |
|
|
| 156 |
|
switch (instruction.tok) { |
| 222 |
|
int comparator = instruction.tok; |
| 223 |
|
int property = instruction.intValue; |
| 224 |
|
float comparisonValue = boost::any_cast<float>(instruction.value); |
| 224 |
– |
float propertyValue; |
| 225 |
|
OpenMDBitSet bs(nStuntDouble); |
| 226 |
|
bs.clearAll(); |
| 227 |
|
|
| 278 |
|
case Token::z: |
| 279 |
|
propertyValue = sd->getPos().z(); |
| 280 |
|
break; |
| 281 |
+ |
case Token::r: |
| 282 |
+ |
propertyValue = sd->getPos().length(); |
| 283 |
+ |
break; |
| 284 |
|
default: |
| 285 |
|
unrecognizedAtomProperty(property); |
| 286 |
|
} |
